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A theoretical study of the binding mechanisms of atomic platinum on Be-, B-, N-, O-doped (6, 6) single-walled carbon nanotubes

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Abstract

In the present work, density functional theory (DFT) is used to investigate the binding mechanism of atomic platinum on several heteroatom (Be, B, N, and O) doped (6, 6) single-walled carbon nanotubes. The binding abilities in ascending order by dopants are found to be pristine, nitrogen, boron, beryllium, and oxygen. The adsorption mechanisms of Pt on these nanotubes have been discussed based on the adsorption geometries, frontier orbitals, and projected density of states. Due to the unused binding site of the carbon atom created by O-doping, the O-doped CNT presents the strongest binding for atomic Pt. It is found that the degree of s-orbital of the carbon atom involved in the C–Pt bond could reflect the binding strength of Pt on these doped CNT supports.

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Hexi University, Zhangye, 734000, Gansu, People’s Republic China

    Qingyun Wang, Yongchun Tong & Xinjian Xu

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  1. Qingyun Wang
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  2. Yongchun Tong
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  3. Xinjian Xu
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Correspondence to Yongchun Tong.

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Wang, Q., Tong, Y. & Xu, X. A theoretical study of the binding mechanisms of atomic platinum on Be-, B-, N-, O-doped (6, 6) single-walled carbon nanotubes. Struct Chem 26, 815–822 (2015). https://doi.org/10.1007/s11224-014-0551-y

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  • DOI: https://doi.org/10.1007/s11224-014-0551-y

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